2-(piperidin-1-yl)-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 614303
• 分子式: C19H31N5S
• 平均质量: 361.54794
• 单一同位素质量: 361.23001702
• SMILES: c1(ncc(CN2CCN(C3CCSCC3)CC2)cn1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H31N5S/c1-2-6-24(7-3-1)19-20-14-17(15-21-19)16-22-8-10-23(11-9-22)18-4-12-25-13-5-18/h14-15,18H,1-13,16H2
• InChIKey: XVKCCJLPBYWUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(piperidin-1-yl)-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-piperidin-1-yl-5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74860346
• LogD (pH = 7.4): 0.93272865
• Log P: 2.328108
• 摩尔折射率: 108.2848 cm^3
• 极化性: 41.228867 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.42
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4